3-hydroxy-3-(1-methyltriazol-4-yl)propanal

C6H9N3O2 — CID 130599232

IUPAC3-hydroxy-3-(1-methyltriazol-4-yl)propanal
SMILESCn1cc(C(O)CC=O)nn1
InChIInChI=1S/C6H9N3O2/c1-9-4-5(7-8-9)6(11)2-3-10/h3-4,6,11H,2H2,1H3
InChIKeyGKCSFIQDTYHHDU-UHFFFAOYSA-N
MW155.16 g/mol
LogP-0.56
Rot. Bonds3

About 3-hydroxy-3-(1-methyltriazol-4-yl)propanal

3-hydroxy-3-(1-methyltriazol-4-yl)propanal (PubChem CID 130599232) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 3-hydroxy-3-(1-methyltriazol-4-yl)propanal.

Molecular Properties

Compound Name3-hydroxy-3-(1-methyltriazol-4-yl)propanal
PubChem CID130599232
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name3-hydroxy-3-(1-methyltriazol-4-yl)propanal
SMILESCn1cc(C(O)CC=O)nn1
InChIInChI=1S/C6H9N3O2/c1-9-4-5(7-8-9)6(11)2-3-10/h3-4,6,11H,2H2,1H3
InChIKeyGKCSFIQDTYHHDU-UHFFFAOYSA-N
XLogP-0.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(1R)-3-amino-1-(1-methyltriazol-4-yl)propan-1-ol
CID 96735449
2-azido-1-(1-methyltriazol-4-yl)ethanol
CID 165492311
(1R)-2,2,2-trifluoro-1-(1-methyltriazol-4-yl)ethanol
CID 130602732
(3R)-3-amino-3-(1-methyltriazol-4-yl)propanamide
CID 130598575
1-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propan-1-ol
CID 107052776
1-methyl-4-[(2S)-3-methylbutan-2-yl]triazole
CID 148834099
2-methyl-2-(methylamino)-1-(1-methyltriazol-4-yl)propan-1-ol
CID 130602359
2-methoxy-1-(1-methyltriazol-4-yl)propan-1-ol
CID 130602705
2-(2-bromo-3-fluorophenyl)-1-(1-methyltriazol-4-yl)ethanol
CID 112735961
(1S)-1-(1-methyltriazol-4-yl)propan-1-amine;hydrochloride
CID 155858601
(1-methylsulfanylcyclobutyl)-(1-methyltriazol-4-yl)methanol
CID 130602321
1-(1-methyltriazol-4-yl)-2-(trifluoromethyl)prop-2-en-1-ol
CID 130565150

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(1-methyltriazol-4-yl)propanal?
The IUPAC name of 3-hydroxy-3-(1-methyltriazol-4-yl)propanal (CID 130599232) is 3-hydroxy-3-(1-methyltriazol-4-yl)propanal.
What is the SMILES notation for 3-hydroxy-3-(1-methyltriazol-4-yl)propanal?
The canonical SMILES for 3-hydroxy-3-(1-methyltriazol-4-yl)propanal is Cn1cc(C(O)CC=O)nn1.
What is the InChIKey of 3-hydroxy-3-(1-methyltriazol-4-yl)propanal?
The InChIKey is GKCSFIQDTYHHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-9-4-5(7-8-9)6(11)2-3-10/h3-4,6,11H,2H2,1H3.
What are the key properties of 3-hydroxy-3-(1-methyltriazol-4-yl)propanal?
3-hydroxy-3-(1-methyltriazol-4-yl)propanal has a molecular weight of 155.16 g/mol, XLogP of -0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(1-methyltriazol-4-yl)propanal is sourced from PubChem (CID 130599232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).